Excited to share the upcoming CECAM workshop: “Accessibility, Inclusivity & Visibility in Computational Chemistry”! 📅 Apr 22–24, 2026 📍 Lyon (hybrid) 💸 Free registratration: deadline Mar 31 Join us to discuss how to make #Compchem more inclusive & accessible. Contributed talks welcome!

Obviously a lot is going on (gestures widely) Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️ #compchem

The CP2K Program Package Made Simple: pubs.acs.org/doi/full/10....

Don't forget, Q-Chem has two VWSCC workshops happening over the next 24 hours: One at 9am CET, and another at 10pm CET! Join whichever fits your timezone best. Register here: winterschool.cc

Skala community edition update: GPU4PySCF support is in ✅ That means Skala can plug into GPU-accelerated PySCF DFT workflows via GPU4PySCF (API-compatible with PySCF). Install docs are in the repo README: github.com/microsoft/sk... #DFT #PySCF #GPU #GPU4PySCF #CompChem

Don't forget about the 2026 Virtual Winter School in Computational Chemistry (VWSCC) meeting, happening next week! This is a great (free!) opportunity to learn and network, including talks and hands-on workshops! Learn more and register here: winterschool.cc #compchem

We are aiming for a release of Avogadro 2.0 on 06-Feb (06/02 😉) If you are running into bugs or problems, please report them soon! #compchem discuss.avogadro.cc

❄️ The Virtual Winter School on Computational Chemistry starts in one week! ❄️ 💻 Online and free. 📊 submit an SFP to earn a participation certificate, 🧪 Enjoy workshops by the #Q-Chem and #GROMACS teams, 🎓 Lectures by leading experts ⏰ SFP submission deadline: JAN 21st, 23:59 CET #CompChem #ChemSky

I'd like to chat with people who have applied for grad school in chem or biochem for fall 2026 for an article in C&EN (@cenmag.bsky.social) about how funding changes in the US are impacting admissions. If this is you, please fill out this form. forms.office.com/r/5xUxaqEnfX #chemsky #chemchat

The paper: iopscience.iop.org/article/10.1... #CompChem

I have put together a webapp called Q-Shape. It is a browser-based tool for quantitative coordination geometry analysis. Q-Shape has results parity with the classic SHAPE software, but aims to be much easier to use. Tests and feedback are welcome. #CompChem #ChemSky #CompChemSky

Q-Chem is thrilled to be one of the sponsors for the 2026 Virtual Winter School on Computational Chemistry! This year's schedule includes many exciting lectures and hands-on workshops, including a Q-Chem workshop. Learn more and register: winterschool.cc #compchem

I keep reading good things about @veloxchem.bsky.social . I hope the software is growing fast. #CompChem

What an incredible Christmas gift! The #ORCA community has reached a major milestone: 100,000 registered users. Thank you all for your trust and for being such an important part of ORCA’s journey. Your support is what makes this success possible. #ORCAqc #FACCTs #MPIKOFO #CompChem #ChemSky

To start the year: Surface hopping with fully correlated electronic structure. We benchmarked nonadiabatic dynamics across seven method families and map how new electronic structure approaches could reshape what we simulate—and how confidently. #compchem 🧪 pubs.acs.org/doi/10.1021/...

😡 #chemchat

Our last (review) contribution (@pccp.rsc.org) is now online! We tried to cover DFT from its inception to its latest (deep-learned) examples. A collaboration between @ctm-itodys.bsky.social, @group-ctm.bsky.social, and the quantum chemistry group of the @ua.es👇🏼 pubs.rsc.org/en/content/a...

Dear colleagues in the #CompChem community, Next year, I plan to venture into learning a software package for working with periodic boundary conditions. Which free software would you recommend? CP2K, SIESTA, Quantum ESPRESSO, or something else?

Fun new paper out today! A new tool to explore how electronic density changes during chemical reactions. #compchem pubs.acs.org/doi/10.1021/...

Theor. Chem. Acc. (@springer.springernature.com) has recently published the last two (highly selective) contributions to the Young Investigators Collection, by Ricardo Ortiz Cano (@uaveiro.bsky.social) and Hilke Bahmann (@uni-wuppertal.bsky.social) Congratulations! #theochem #compchem #chemsky

#ChemDoodle 3D v7.7 is a feature update including a new #Symmetrize function, support for dative bond types, ORCA input file I/O, and more. #molecularmodeling #chemistry #molecule #cheminformatics

⚗️🧪 #CompChem #ML #optimization

The videos from our “transition metal electronic structure and spectroscopy” summer school 2025 are now online. youtube.com/playlist?lis...

I am often asked: What is the best telescope to buy for someone just getting into astronomy? 🪐🔭👀 As a theorist, I am absolutely useless and can tell you nothing. HOWEVER, my friend the wonderful @philplait.bsky.social is NOT useless and has great advice & relevant links here! ⤵️

Rio de Janeiro right now: the sky is a bright blue, not a single cloud in sight. The sun is strong, so yellow it hurts the eye. I hate it.

Use Fukui functions to estimate molecular reactivity and pinpoint reactive sites. With #WEASEL, you can visualize them and get all associated indices easily using just one command! Learn more about WEASEL www.faccts.de/weasel #FACCTs #CompChem #QuantumChem #Fukui #Reactivity #WorkflowAutomation

This time, I swear to God, this is the last manuscript I’ll accept to review this year. #chemchat

🌍 Opportunities for Chinese PhD Students! 🇨🇳➡️🇪🇸 The CSC-UAM Program offers: ✅ 15 4-year PhD fellowships ✅ 15 1-year research stays 📌 Apply via email (CV+Motivation Letter+2Refs) by Jan 5, 2026 🔗 Details: uam.es/uam/en/inves... 📧 Contact: [email protected] #PhDOpportunity #ResearchStay #CompChem

We are proud to announce that ORCA 6.1.1 has been released and is available here: orcaforum.kofo.mpg.de/app.php/dlex... This is strictly a bugfix release that takes care of the problems that have been reported since the release of ORCA 6.1. The manual has also been updated.

PLEASE REPOST. My department is hiring for TWO full-time lecturers, one in general chemistry, one in forensic chemistry. We will start reviewing apps 12/15 and go until the positions are filled. jobs.odu.edu/postings/23166 #ChatChemistry #ITeachChem #RealTimeChem #EduSky#Chemistry #ChemEd #ChemSky

"Pathetic", said full-CI #chemchat

Registration NOW OPEN for the 2026 #VWSCC! 📅 26-30 January 2026 Join researchers worldwide for lectures, SFPs, hands-on workshops (Q-Chem & GROMACS), and panel discussions! 🌟 Incredible international speaker lineup from leading scientists across the globe! Register free: www.winterschool.cc

😂

I have recently added #ChemChat as a feed thanks to @stephy.bsky.social (and to @chemjobber.bsky.social for the concept) If that's your sort of thing, here it is: bsky.app/profile/did:... I warn you though, mere moments in and I'm considering bread concepts (again). Enter at your own risk.

I think this explains #chemchat and #chemsky 🧪⚗️

#ChemSky #ChemChat

WooHoo! @chemrxiv.org has just crossed 10,000 papers (preprints) in the Theoretical and computational chemistry section! #compchem This is the largest section so far... chemrxiv.org/engage/chemr...

We are hiring a Front-End Engineer! Help us realizing a web application for molecular structure and quantum chemical dataset exploration through advanced 2D and 3D visualizations. The full job description is available at: www.faccts.de/careers/#ope... #OpenPosition #FrontEnd #CompChem #ChemSky

I told my students (via WhatsApp) that tomorrow will be our first lesson on how to use #ORCA on the supercomputer. Their response was “HURRAY!” 😅 I guess they’re already in the right mood for it. #CompChem

New paper with my colleagues at #UFRRJ and #UFRGS. In this work #ORCA nailed to show in extreme detail the formation process of a zinc complex AND the charge transfer. Yes, we have AIMD, we have DLPNO-CCSD(T) and a little bit of TD-DFT. #CompChem #ChemSky doi.org/10.1016/j.dy...

In the believe it or not category: The 3rd edition of Essentials of Computational Chemistry is, lo these 20 years later, under contract... 😮 (Here's hoping my co-authors, to whom I shall afford anonymity until the revised draft is delivered, survive what they signed up for! 😬)

1 in 5 chemists have deliberately added errors into their papers during peer review, study finds #ChemSky cen.acs.org/policy/publi...